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Author Kim, K. ♦ Lambrecht, W. R. ♦ Segall, B.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ BORON NITRIDES ♦ ELASTICITY ♦ ALUMINIUM NITRIDES ♦ GALLIUM NITRIDES ♦ INDIUM NITRIDES ♦ MUFFIN-TIN POTENTIAL ♦ LATTICE PARAMETERS ♦ PHONONS ♦ STRAINS ♦ RELAXATION ♦ CRYSTAL STRUCTURE ♦ CHEMICAL BONDS ♦ DEFORMATION ♦ ELASTIC CONSTANTS
Abstract Results of first-principles full-potential linear muffin-tin orbital calculations of elastic constants and related structural and electronic properties of BN, AlN, GaN, and InN in both zinc-blende and wurtzite structures are presented. Results include all equilibrium lattice constants, bulk moduli, TO-phonon frequencies at {Gamma}, their mode Gr{umlt u}neisen parameters, full set of cubic elastic constants, and deformation potentials. Elastic constants for the wurtzite crystals are obtained from those calculated for zinc blende by Martin`s transformation method. The components related to strains along the {ital c} axis ({ital C}{sub 13} and {ital C}{sub 33}) are found to be less accurate than the others. An elaboration of Martin`s approach utilizing first-principles calculation for distortions which maintains hexagonal symmetry but allows for a nonideal {ital c}/{ital a} ratio is implemented. As a byproduct of the relaxation calculations of the wurtzite internal parameter {ital u} we also obtain the {ital A}{sub 1} and an estimate of the {ital E}{sub 1} TO-phonon frequencies in the hexagonal materials. Good agreement is obtained with recent experimental results for the elastic constants of wurtzite AlN and GaN and zinc-blende BN as well as for the other properties mentioned above for all materials. Our results provide predictions for the remaining crystal structure materials combinations for which no direct experimental data are presently available. From these results and experimental LO-TO splittings, we determine the bond-stretching and bond-bending parameters {alpha} and {beta} of Keating{close_quote}s semiempirical valence-force-field model. We use this model to rationalize some of the observed trends in the behavior with the cation. The shift and splittings of the energy bands due to strains are used to obtain a complete set of deformation potentials for the zinc-blende crystals at symmetry points for several of the important eigenvalues. (Abstract Truncated)
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-06-01
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 53
Issue Number 24


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